Materials Data on TlVPO6 by Materials Project

Abstract

VTlPO6 crystallizes in the orthorhombic Pbca space group. The structure is two-dimensional and consists of two VTlPO6 sheets oriented in the (0, 1, 0) direction. V4+ is bonded to five O2- atoms to form distorted VO5 trigonal bipyramids that share corners with two equivalent PO4 tetrahedra and corners with two equivalent VO5 trigonal bipyramids. There are a spread of V–O bond distances ranging from 1.63–1.96 Å. Tl3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Tl–O bond distances ranging from 2.93–3.04 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent VO5 trigonal bipyramids. There is two shorter (1.54 Å) and two longer (1.56 Å) P–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Tl3+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V4+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one V4+, one Tl3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one V4+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to two equivalent Tl3+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent V4+ and one Tl3+ atom.